HMDB0093407 RDKit 3D DG(i-14:0/i-21:0/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 12.0372 -1.6025 -2.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2527 -0.3563 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5593 0.6643 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8778 0.1145 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 1.2792 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0884 1.2925 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 0.7261 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6662 -0.7763 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 -1.2698 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9528 -0.9137 2.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5270 -1.2722 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 -0.6322 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 0.8248 2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 1.6296 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.4678 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.1351 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 0.2271 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.6782 2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9044 0.6904 2.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.6081 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -1.5424 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -2.5450 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -1.4531 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1009 -2.3495 -1.0453 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3524 -3.2559 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -4.1075 -2.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -1.7143 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -0.8767 -2.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 0.2877 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 0.7076 -1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 1.0719 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 2.2692 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 2.0482 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 1.2116 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5246 1.8090 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7796 0.9705 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 -0.3746 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8197 -1.3146 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1694 -1.0734 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0871 -0.0279 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5743 0.0295 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5693 1.2436 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5222 0.4508 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0712 -1.5054 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0025 -1.7265 -3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6042 -2.4914 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2052 -0.5650 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9908 1.5813 -3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 0.1843 -4.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 0.7928 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9978 0.2667 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8785 -0.7874 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2416 2.1733 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1515 1.7080 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8404 2.4169 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3785 0.8996 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9183 1.2819 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7395 0.8905 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5425 -1.2421 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7996 -1.1174 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8099 -2.4233 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 -1.1241 2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 0.1858 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4011 -1.4064 3.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -1.0313 3.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -2.3984 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -1.1942 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 -0.8477 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 1.3005 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 0.9442 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 2.7472 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 1.5036 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 1.7332 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 2.2849 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -0.5422 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -0.4002 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -0.6374 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 1.0737 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 0.0709 2.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 1.7348 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 1.2883 3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 1.2923 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 -0.3923 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -1.1962 3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 -3.0631 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -3.8474 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -2.6743 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -4.9358 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -1.1721 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -2.4746 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 0.4133 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 1.4471 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7908 2.8640 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 2.9762 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 3.0898 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 1.7629 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3987 1.2281 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 0.1392 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7463 2.7956 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 1.9523 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8684 0.8937 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6012 1.5562 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7708 -0.9410 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5157 -0.2616 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8131 -1.7385 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4441 -2.2882 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1707 -1.1427 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7527 -2.0722 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7914 1.0229 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0313 -0.1663 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1063 -0.8727 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2082 1.1954 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1341 1.1562 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9275 2.1324 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1186 1.4468 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9941 0.7183 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6875 -0.2292 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 24 85 1 1 25 86 1 0 25 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END